1,1'-biphenyl;butanenitrile;phosphoric acid

C16H20NO4P — CID 174529193

IUPAC1,1'-biphenyl;butanenitrile;phosphoric acid
SMILESCCCC#N.O=P(O)(O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C4H7N.H3O4P/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3-4-5;1-5(2,3)4/h1-10H;2-3H2,1H3;(H3,1,2,3,4)
InChIKeySPIBYIGHMVLWNP-UHFFFAOYSA-N
MW321.31 g/mol
LogP3.74
Rot. Bonds2

About 1,1'-biphenyl;butanenitrile;phosphoric acid

1,1'-biphenyl;butanenitrile;phosphoric acid (PubChem CID 174529193) has the molecular formula C16H20NO4P and a molecular weight of 321.31 g/mol. Its IUPAC name is 1,1'-biphenyl;butanenitrile;phosphoric acid.

Molecular Properties

Compound Name1,1'-biphenyl;butanenitrile;phosphoric acid
PubChem CID174529193
Molecular FormulaC16H20NO4P
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC Name1,1'-biphenyl;butanenitrile;phosphoric acid
SMILESCCCC#N.O=P(O)(O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C4H7N.H3O4P/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3-4-5;1-5(2,3)4/h1-10H;2-3H2,1H3;(H3,1,2,3,4)
InChIKeySPIBYIGHMVLWNP-UHFFFAOYSA-N
XLogP3.74
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;butanenitrile;phosphoric acid?
The IUPAC name of 1,1'-biphenyl;butanenitrile;phosphoric acid (CID 174529193) is 1,1'-biphenyl;butanenitrile;phosphoric acid.
What is the SMILES notation for 1,1'-biphenyl;butanenitrile;phosphoric acid?
The canonical SMILES for 1,1'-biphenyl;butanenitrile;phosphoric acid is CCCC#N.O=P(O)(O)O.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;butanenitrile;phosphoric acid?
The InChIKey is SPIBYIGHMVLWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C4H7N.H3O4P/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3-4-5;1-5(2,3)4/h1-10H;2-3H2,1H3;(H3,1,2,3,4).
What are the key properties of 1,1'-biphenyl;butanenitrile;phosphoric acid?
1,1'-biphenyl;butanenitrile;phosphoric acid has a molecular weight of 321.31 g/mol, XLogP of 3.74, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;butanenitrile;phosphoric acid is sourced from PubChem (CID 174529193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).